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preserve meta when converting block to molecule #245

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merged 6 commits into from
Apr 17, 2020

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fgrunewald
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Fix to the function to_molecule to preserve the meta data of the block. Fixes issue #244.

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@pckroon seems like the doc building fails. Locally the doc is built without problems including '-EnW'. Can you try to build it and see, if there is an issue for you.

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pckroon commented Apr 7, 2020

You may need to add a -A (or -a?) flag locally to make sure you build all the docs, and not just the files that changed.

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It would be great if this came with a test actually

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pckroon previously approved these changes Apr 15, 2020
vermouth/tests/test_molecule.py Outdated Show resolved Hide resolved
vermouth/tests/test_molecule.py Outdated Show resolved Hide resolved
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pckroon commented Apr 15, 2020

Still some tiny pep8 issues, but if you don't feel like fixing them it's fine as-is

@pckroon pckroon merged commit 92f49dd into marrink-lab:master Apr 17, 2020
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2 participants